CID 10156488

Schembl14587234

Structural Information

Molecular Formula
C18H17Cl2N3S
SMILES
CCN1C(=C(C(=N1)C)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H17Cl2N3S/c1-3-23-18(24-16-10-14(19)9-15(20)11-16)17(12(2)22-23)8-13-4-6-21-7-5-13/h4-7,9-11H,3,8H2,1-2H3
InChIKey
PMGXTUJRVFHHKZ-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

377.05203 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05931 185.2
[M+Na]+ 400.04125 197.3
[M-H]- 376.04475 191.2
[M+NH4]+ 395.08585 197.6
[M+K]+ 416.01519 188.5
[M+H-H2O]+ 360.04929 176.1
[M+HCOO]- 422.05023 191.5
[M+CH3COO]- 436.06588 195.5
[M+Na-2H]- 398.02670 182.6
[M]+ 377.05148 192.3
[M]- 377.05258 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe